Materials Data on Mg(ScS2)2 by Materials Project

Mg(ScS2)2 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form distorted MgS4 tetrahedra that share corners with six ScS6 octahedra and edges with three ScS6 octahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Mg–S bond distances ranging from 2.38–2.47 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with four equivalent ScS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four ScS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sc–S bond distances ranging from 2.53–2.63 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with eight ScS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent ScS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sc–S bond distances ranging from 2.57–2.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sc3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Sc3+ atoms to form distorted corner-sharing SMgSc3 tetrahedra.